ZJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.30Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C7 | sing | 1.35Å | 1.31Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N6 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O2 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | sing | 1.47Å | 1.44Å | |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| N5 | C11 | sing | 1.47Å | 1.46Å | |
| C13 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C2 | C3 | N1 | 125.9° | 126.4° |
| C2 | C3 | N3 | 124.4° | 126.3° |
| C3 | C2 | H5 | 108.4° | 109.4° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | N1 | N2 | 107.7° | 109.7° |
| N1 | C3 | N3 | 109.7° | 107.3° |
| N1 | N2 | C4 | 107.2° | 109.7° |
| N2 | C4 | N3 | 111.2° | 107.3° |
| N2 | C4 | H6 | 124.4° | 126.4° |
| C4 | N3 | C5 | 119.7° | 126.9° |
| C4 | N3 | C3 | 104.3° | 106.0° |
| N3 | C4 | H6 | 124.4° | 126.3° |
| N3 | C5 | C6 | 116.6° | 109.5° |
| C5 | N3 | C3 | 136.0° | 127.0° |
| N3 | C5 | H7 | 107.6° | 109.5° |
| N3 | C5 | H8 | 107.7° | 109.4° |
| C5 | C6 | N4 | 110.0° | 109.5° |
| C6 | C5 | H7 | 107.7° | 109.5° |
| C6 | C5 | H8 | 107.6° | 109.5° |
| C5 | C6 | H10 | 109.3° | 109.5° |
| C5 | C6 | H9 | 109.3° | 109.5° |
| C6 | N4 | C7 | 122.3° | 120.0° |
| N4 | C6 | H10 | 109.4° | 109.5° |
| N4 | C6 | H9 | 109.4° | 109.5° |
| C6 | N4 | H11 | 118.9° | 120.0° |
| N4 | C7 | O1 | 120.3° | 120.0° |
| N4 | C7 | N5 | 118.1° | 120.0° |
| C7 | N4 | H11 | 118.8° | 119.9° |
| O1 | C7 | N5 | 121.5° | 120.0° |
| C7 | N5 | C8 | 123.8° | 120.6° |
| C7 | N5 | C11 | 124.3° | 120.6° |
| N5 | C8 | C9 | 110.5° | 108.7° |
| C8 | N5 | C11 | 111.9° | 118.8° |
| N5 | C8 | H13 | 109.2° | 109.6° |
| N5 | C8 | H12 | 109.2° | 109.8° |
| C8 | C9 | N6 | 110.5° | 108.6° |
| C9 | C8 | H13 | 109.2° | 109.6° |
| C9 | C8 | H12 | 109.2° | 109.6° |
| C8 | C9 | H15 | 109.2° | 109.6° |
| C8 | C9 | H14 | 109.2° | 109.7° |
| C9 | N6 | C10 | 113.4° | 118.8° |
| C9 | N6 | C12 | 127.0° | 120.6° |
| N6 | C9 | H15 | 109.2° | 109.6° |
| N6 | C9 | H14 | 109.2° | 109.6° |
| N6 | C10 | C11 | 110.8° | 108.6° |
| C10 | N6 | C12 | 119.5° | 120.6° |
| N6 | C10 | H17 | 109.2° | 109.6° |
| N6 | C10 | H16 | 109.2° | 109.8° |
| C10 | C11 | N5 | 110.6° | 108.6° |
| C11 | C10 | H17 | 109.1° | 109.6° |
| C11 | C10 | H16 | 109.1° | 109.7° |
| C10 | C11 | H19 | 109.2° | 109.6° |
| C10 | C11 | H18 | 109.2° | 109.6° |
| N6 | C12 | O2 | 121.0° | 120.0° |
| N6 | C12 | C13 | 120.7° | 120.0° |
| O2 | C12 | C13 | 118.3° | 120.0° |
| C12 | C13 | C14 | 122.6° | 125.5° |
| C12 | C13 | S1 | 127.6° | 125.5° |
| C13 | C14 | C15 | 111.4° | 113.3° |
| C14 | C13 | S1 | 109.8° | 109.1° |
| C13 | C14 | H20 | 124.3° | 123.3° |
| C14 | C15 | C16 | 113.1° | 115.1° |
| C14 | C15 | H21 | 123.4° | 122.5° |
| C15 | C14 | H20 | 124.3° | 123.4° |
| C15 | C16 | C17 | 128.2° | 124.5° |
| C15 | C16 | S1 | 110.3° | 110.9° |
| C16 | C15 | H21 | 123.5° | 122.4° |
| C17 | C16 | S1 | 121.4° | 124.5° |
| C16 | C17 | H23 | 109.5° | 109.4° |
| C16 | C17 | H24 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.4° | 109.4° |
| C16 | S1 | C13 | 92.0° | 91.6° |
| N5 | C11 | H19 | 109.2° | 109.6° |
| N5 | C11 | H18 | 109.2° | 109.8° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H13 | C8 | H12 | 109.5° | 109.6° |
| H17 | C10 | H16 | 109.5° | 109.6° |
| H23 | C17 | H24 | 109.4° | 109.5° |
| H23 | C17 | H22 | 109.5° | 109.5° |
| H24 | C17 | H22 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H19 | C11 | H18 | 109.5° | 109.6° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H15 | C9 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | N1 | 87.5° | 90.0° |
| C1 | C2 | C3 | N3 | 92.7° | 90.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 118.2° | 120.0° |
| C2 | C3 | N1 | N3 | 179.9° | 180.0° |
| C2 | C3 | N1 | N2 | 179.8° | 180.0° |
| C2 | C3 | N3 | C4 | 179.5° | 180.0° |
| C2 | C3 | N3 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | H5 | H4 | 118.2° | 120.0° |
| C3 | N1 | N2 | C4 | 0.3° | 0.0° |
| N1 | C3 | N3 | C4 | 0.4° | 0.0° |
| N1 | C3 | N3 | C5 | 178.6° | 180.0° |
| N1 | C3 | C2 | H5 | 151.9° | 30.0° |
| N1 | C3 | C2 | H4 | 33.1° | 150.0° |
| N1 | N2 | C4 | N3 | 0.5° | 0.0° |
| N2 | N1 | C3 | N3 | 0.1° | 0.0° |
| N1 | N2 | C4 | H6 | 179.5° | 180.0° |
| N2 | C4 | N3 | H6 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 179.2° | 180.0° |
| N2 | C4 | N3 | C3 | 0.6° | 0.0° |
| C4 | N3 | C5 | C3 | 178.0° | 180.0° |
| C4 | N3 | C5 | C6 | 157.2° | 95.1° |
| C4 | N3 | C5 | H7 | 81.7° | 25.0° |
| C4 | N3 | C5 | H8 | 36.2° | 145.0° |
| N3 | C5 | C6 | H7 | 121.0° | 120.0° |
| N3 | C5 | C6 | H8 | 121.0° | 119.9° |
| N3 | C5 | C6 | N4 | 163.9° | 179.9° |
| C5 | N3 | C4 | H6 | 0.9° | 0.0° |
| N3 | C5 | H7 | H8 | 116.8° | 120.0° |
| N3 | C5 | C6 | H10 | 76.0° | 60.0° |
| N3 | C5 | C6 | H9 | 43.8° | 60.0° |
| C5 | C6 | N4 | H10 | 120.1° | 120.0° |
| C5 | C6 | N4 | H9 | 120.0° | 120.1° |
| C5 | C6 | N4 | C7 | 74.7° | 180.0° |
| C6 | C5 | N3 | C3 | 24.7° | 85.0° |
| C6 | C5 | H7 | H8 | 116.7° | 120.0° |
| C5 | C6 | H10 | H9 | 119.8° | 120.1° |
| C5 | C6 | N4 | H11 | 105.3° | 0.0° |
| C6 | N4 | C7 | H11 | 180.0° | 180.0° |
| C6 | N4 | C7 | O1 | 38.6° | 0.0° |
| C6 | N4 | C7 | N5 | 137.4° | 180.0° |
| N4 | C6 | C5 | H7 | 42.9° | 60.0° |
| N4 | C6 | C5 | H8 | 75.1° | 60.0° |
| N4 | C6 | H10 | H9 | 119.8° | 120.0° |
| N4 | C7 | O1 | N5 | 175.9° | 180.0° |
| N4 | C7 | N5 | C8 | 165.3° | 179.0° |
| N4 | C7 | N5 | C11 | 15.7° | 1.0° |
| C7 | N4 | C6 | H10 | 165.3° | 60.0° |
| C7 | N4 | C6 | H9 | 45.4° | 60.0° |
| O1 | C7 | N5 | C8 | 18.8° | 0.9° |
| O1 | C7 | N5 | C11 | 160.3° | 179.0° |
| O1 | C7 | N4 | H11 | 141.4° | 180.0° |
| C7 | N5 | C8 | C11 | 179.1° | 179.9° |
| C7 | N5 | C8 | C9 | 123.1° | 124.8° |
| C7 | N5 | C11 | C10 | 123.3° | 124.8° |
| C7 | N5 | C8 | H13 | 2.9° | 115.4° |
| C7 | N5 | C8 | H12 | 116.8° | 5.0° |
| C7 | N5 | C11 | H19 | 3.1° | 5.1° |
| C7 | N5 | C11 | H18 | 116.5° | 115.4° |
| N5 | C7 | N4 | H11 | 42.6° | 0.0° |
| N5 | C8 | C9 | H13 | 120.2° | 119.8° |
| N5 | C8 | C9 | H12 | 120.2° | 119.9° |
| N5 | C8 | C9 | N6 | 54.7° | 49.4° |
| C8 | N5 | C11 | C10 | 57.6° | 55.3° |
| N5 | C8 | H13 | H12 | 119.5° | 120.5° |
| C8 | N5 | C11 | H19 | 177.7° | 175.0° |
| C8 | N5 | C11 | H18 | 62.6° | 64.6° |
| N5 | C8 | C9 | H15 | 65.5° | 70.3° |
| N5 | C8 | C9 | H14 | 174.9° | 169.2° |
| C8 | C9 | N6 | H15 | 120.2° | 119.7° |
| C8 | C9 | N6 | H14 | 120.2° | 119.8° |
| C8 | C9 | N6 | C10 | 53.6° | 55.2° |
| C8 | C9 | N6 | C12 | 128.4° | 124.8° |
| C9 | C8 | N5 | C11 | 57.8° | 55.3° |
| C9 | C8 | H13 | H12 | 119.5° | 120.3° |
| C8 | C9 | H15 | H14 | 119.5° | 120.5° |
| C9 | N6 | C10 | C12 | 178.2° | 180.0° |
| C9 | N6 | C10 | C11 | 53.5° | 55.2° |
| C9 | N6 | C12 | O2 | 146.3° | 171.6° |
| C9 | N6 | C12 | C13 | 37.1° | 8.4° |
| N6 | C9 | C8 | H13 | 174.8° | 70.4° |
| N6 | C9 | C8 | H12 | 65.5° | 169.4° |
| C9 | N6 | C10 | H17 | 66.7° | 174.9° |
| C9 | N6 | C10 | H16 | 173.6° | 64.7° |
| N6 | C9 | H15 | H14 | 119.5° | 120.4° |
| N6 | C10 | C11 | H17 | 120.2° | 119.7° |
| N6 | C10 | C11 | H16 | 120.2° | 120.0° |
| C10 | N6 | C12 | O2 | 31.6° | 8.4° |
| C10 | N6 | C12 | C13 | 145.0° | 171.6° |
| N6 | C10 | C11 | N5 | 54.2° | 49.5° |
| N6 | C10 | H17 | H16 | 119.4° | 120.5° |
| N6 | C10 | C11 | H19 | 174.4° | 169.2° |
| N6 | C10 | C11 | H18 | 65.9° | 70.5° |
| C10 | N6 | C9 | H15 | 66.6° | 64.5° |
| C10 | N6 | C9 | H14 | 173.8° | 175.0° |
| C11 | C10 | N6 | C12 | 128.4° | 124.8° |
| C10 | C11 | N5 | H19 | 120.2° | 119.7° |
| C10 | C11 | N5 | H18 | 120.2° | 119.9° |
| C11 | C10 | H17 | H16 | 119.4° | 120.4° |
| C10 | C11 | H19 | H18 | 119.5° | 120.3° |
| N6 | C12 | O2 | C13 | 176.7° | 180.0° |
| N6 | C12 | C13 | C14 | 178.4° | 152.9° |
| N6 | C12 | C13 | S1 | 3.4° | 27.5° |
| C12 | N6 | C10 | H17 | 111.4° | 5.1° |
| C12 | N6 | C10 | H16 | 8.2° | 115.3° |
| C12 | N6 | C9 | H15 | 111.5° | 115.5° |
| C12 | N6 | C9 | H14 | 8.2° | 5.0° |
| O2 | C12 | C13 | C14 | 4.9° | 27.1° |
| O2 | C12 | C13 | S1 | 173.3° | 152.5° |
| C12 | C13 | C14 | S1 | 178.5° | 179.7° |
| C12 | C13 | C14 | C15 | 161.4° | 179.7° |
| C12 | C13 | S1 | C16 | 170.4° | 179.7° |
| C12 | C13 | C14 | H20 | 18.6° | 0.4° |
| C13 | C14 | C15 | H20 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 20.3° | 0.0° |
| C14 | C13 | S1 | C16 | 8.0° | 0.0° |
| C13 | C14 | C15 | H21 | 159.7° | 180.0° |
| C14 | C15 | C16 | H21 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 165.8° | 180.0° |
| C14 | C15 | C16 | S1 | 13.8° | 0.0° |
| C15 | C14 | C13 | S1 | 17.1° | 0.0° |
| C15 | C16 | C17 | S1 | 179.6° | 180.0° |
| C15 | C16 | S1 | C13 | 3.2° | 0.0° |
| C15 | C16 | C17 | H23 | 179.6° | 90.0° |
| C15 | C16 | C17 | H24 | 60.4° | 150.0° |
| C15 | C16 | C17 | H22 | 59.6° | 30.0° |
| C16 | C15 | C14 | H20 | 159.7° | 179.9° |
| C17 | C16 | S1 | C13 | 176.4° | 180.0° |
| C17 | C16 | C15 | H21 | 14.2° | 0.0° |
| C16 | C17 | H23 | H24 | 120.0° | 120.0° |
| C16 | C17 | H23 | H22 | 120.0° | 120.0° |
| C16 | C17 | H24 | H22 | 120.0° | 120.0° |
| S1 | C16 | C15 | H21 | 166.2° | 180.0° |
| S1 | C16 | C17 | H23 | 0.0° | 90.0° |
| S1 | C16 | C17 | H24 | 120.0° | 30.0° |
| S1 | C16 | C17 | H22 | 120.0° | 150.0° |
| C3 | N3 | C4 | H6 | 179.4° | 180.0° |
| C3 | N3 | C5 | H7 | 96.3° | 155.0° |
| C3 | N3 | C5 | H8 | 145.8° | 35.0° |
| N3 | C3 | C2 | H5 | 27.9° | 150.1° |
| N3 | C3 | C2 | H4 | 146.8° | 30.1° |
| C11 | N5 | C8 | H13 | 177.9° | 64.5° |
| C11 | N5 | C8 | H12 | 62.4° | 175.1° |
| N5 | C11 | C10 | H17 | 66.0° | 169.1° |
| N5 | C11 | C10 | H16 | 174.4° | 70.5° |
| N5 | C11 | H19 | H18 | 119.5° | 120.6° |
| S1 | C13 | C14 | H20 | 162.9° | 179.9° |
| H7 | C5 | C6 | H10 | 162.9° | 180.0° |
| H7 | C5 | C6 | H9 | 77.2° | 60.0° |
| H8 | C5 | C6 | H10 | 45.0° | 59.9° |
| H8 | C5 | C6 | H9 | 164.9° | 180.0° |
| H10 | C6 | N4 | H11 | 14.7° | 120.0° |
| H9 | C6 | N4 | H11 | 134.6° | 120.1° |
| H13 | C8 | C9 | H15 | 54.7° | 169.9° |
| H13 | C8 | C9 | H14 | 65.0° | 49.4° |
| H12 | C8 | C9 | H15 | 174.4° | 49.6° |
| H12 | C8 | C9 | H14 | 54.7° | 70.9° |
| H17 | C10 | C11 | H19 | 54.2° | 71.1° |
| H17 | C10 | C11 | H18 | 173.9° | 49.2° |
| H16 | C10 | C11 | H19 | 65.4° | 49.3° |
| H16 | C10 | C11 | H18 | 54.3° | 169.6° |
| H21 | C15 | C14 | H20 | 20.3° | 0.1° |
| H23 | C17 | H24 | H22 | 120.0° | 120.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 59.4° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 179.4° | NaN° |
| H1 | C1 | C2 | H5 | 179.4° | NaN° |
| H1 | C1 | C2 | H4 | 60.6° | 60.0° |
